CAS 832720-36-2|Elagolix sodium

Introduction：Basic information about CAS 832720-36-2|Elagolix sodium, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.

Table of Contents

1. Names
2. Elagolix sodium BiologicalActivity
3. Chemical & Physical Properties
4. Synonyms

Common Name	Elagolix sodium
CAS Number	832720-36-2	Molecular Weight	653.571
Density	/	Boiling Point	/
Molecular Formula	C₃₂H₂₉F₅N₃NaO₅	Melting Point	/
MSDS	/	Flash Point	/

Names

Name	sodium,4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate
Synonym	More Synonyms

Elagolix sodium BiologicalActivity

Description	Elagolix sodium is a human GnRH receptor (GnRHR) antagonist with an IC50 and Ki of 0.25 and 3.7 nM, respectively.
Related Catalog	Signaling Pathways >>GPCR/G Protein >>GNRH ReceptorResearch Areas >>Endocrinology
Target	IC50: 0.25 nM (GnRHR)[1] Ki: 3.7 nM (GnRHR)[2]
In Vitro	Elagolix sodium is a human GnRH receptor (GnRHR) antagonist with an IC50 of 0.25 nM in Kinase assay. Elagolix sodium has advanced to phase 3 trials for the treatment of endometriosis and uterine fibroids. Elagolix sodium also shows NFAT inhibition with an IC50 of 5.4 nM and effectively blocks Ca2+ flux with an IC50 of 0.86 nM[1]. Kinase assay also demonstrates that Elagolix sodium is a human GnRH receptor (GnRHR) antagonist with a Ki value of 3.7 nM[2].
Kinase Assay	The affinity of Elagolix sodium for hGnRH-R is determined by a competitive displacement of the radioligand GnRH from membranes prepared from HEK293 cells stably transfected with the full-length human GnRH receptor[2].
Cell Assay	RBL-1 cells stably expressing the human cloned GnRH receptor are seeded into 96 well plates at a density of 15 000 cells per well in inositol-free DMEM containing 10% dialyzed FBS, 10 mM HEPES, 2 mM L-glutamine, 1 mM sodium pyruvate, 0.1 mM nonessential amino acids, and 50 μg/mL penicillin/streptomycin and are labeled for 48 h with 0.2 μCi myo-2-[3H]inositol. The cells are washed once in PBS and pretreated with assay buffer for 15 to 60 min at 37°C. The cells are then stimulated with GnRH (6 nM) in the presence or absence of Elagolix sodium and incubated for 60 min at 37°C[2].
References	[1]. Kim SM, et al. Discovery of an Orally Bioavailable Gonadotropin-Releasing Hormone Receptor Antagonist. J Med Chem. 2016 Oct 13;59(19):9150-9172. Epub 2016 Sep 27. [2]. Chen C, et al. Discovery of sodium R-(+)-4-{2-[5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-[trifluoromethyl]benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenylethylamino}butyrate (elagolix), a potent and orally available nonpeptide antagonist of the human gonadotropin-releasing hormone receptor. J Med Chem. 2008 Dec 11;51(23):7478-85.

Chemical & Physical Properties

Molecular Formula	C₃₂H₂₉F₅N₃NaO₅
Molecular Weight	653.571
Exact Mass	653.192505
PSA	105.39000
LogP	4.59120
InChIKey	DQYGXRQUFSRDCH-UQIIZPHYSA-M
SMILES	COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(CC(NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+]
Storage condition	-20℃

Synonyms

Sodium 4-({(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[2-fluoro-6-(trifluoromethyl)benzyl]-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl]-1-phenylethyl}amino)butanoate

UNII-5948VUI423

Elagolix sodium

Butanoic acid, 4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-4-methyl-2,6-dioxo-1(2H)-pyrimidinyl]-1-phenylethyl]amino]-, sodium salt (1:1)

Sodium 4-({(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[2-fluoro-6-(trifluoromethyl)benzyl]-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl]-1-phenylethyl}amino)butanoate

Elagolix

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